The semi-empirical tight-binding {based|primarily based} quantum chemistry {method|technique|approach|strategy|system|process} GFN2-xTB is {used|utilized|employed|utilised|applied|made use of} {in the|within the|inside the} framework of meta-dynamics (MTD) to globally {explore|discover} chemical compound, conformer, and reaction space. The {approach|method|strategy} us {used|utilized|employed|utilised|applied|made use of} for {three|3} {common|typical|frequent|widespread|prevalent|popular} {problems|issues|difficulties|troubles|challenges|complications}, i.e., conformer search, chemical reaction space exploration {in a|inside a|within a} virtual nanoreactor, and for guessing reaction paths. For {typical|common|standard} conformational search {problems|issues|difficulties|troubles|challenges|complications} of drug-like organic molecules, the new MTD(RMSD) algorithm yields {lower|reduce|reduced|decrease} {energy|power} structures {and more|and much more} {complete|total|full|comprehensive} conformer ensembles at {reduced|decreased|lowered} computational {effort|work} compared with its {already|currently} {well|nicely|effectively|properly} performing predecessor. N-(3-Chloro-4-hydroxyphenyl)acetamide site Apixaban Chemscene PMID:23255394
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